3-methylbutyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate

C12H12Cl3FO4S — CID 65373326

IUPAC3-methylbutyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate
SMILESCC(C)CCOC(=O)c1cc(F)c(Cl)c(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C12H12Cl3FO4S/c1-6(2)3-4-20-12(17)7-5-8(16)10(14)11(9(7)13)21(15,18)19/h5-6H,3-4H2,1-2H3
InChIKeyYWOLSFPSNORIAL-UHFFFAOYSA-N
MW377.65 g/mol
LogP4.26
Rot. Bonds5

About 3-methylbutyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate

3-methylbutyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate (PubChem CID 65373326) has the molecular formula C12H12Cl3FO4S and a molecular weight of 377.65 g/mol. Its IUPAC name is 3-methylbutyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate.

Molecular Properties

Compound Name3-methylbutyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate
PubChem CID65373326
Molecular FormulaC12H12Cl3FO4S
Molecular Weight377.65 g/mol
Exact Mass375.95
IUPAC Name3-methylbutyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate
SMILESCC(C)CCOC(=O)c1cc(F)c(Cl)c(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C12H12Cl3FO4S/c1-6(2)3-4-20-12(17)7-5-8(16)10(14)11(9(7)13)21(15,18)19/h5-6H,3-4H2,1-2H3
InChIKeyYWOLSFPSNORIAL-UHFFFAOYSA-N
XLogP4.26
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.65
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

propyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate
CID 65396721
3-methylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65396391
cyclopropylmethyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate
CID 65397135
3-carbamoyl-2,6-dichloro-5-fluorobenzenesulfonyl chloride
CID 65367638
4-methylpentyl 2-chloro-3-fluoro-5-sulfamoylbenzoate
CID 81454421
4-methylpentyl 2,3-dichloro-5-chlorosulfonylbenzoate
CID 65373540
3-methylbutyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65398507
2-chloro-5,6-difluoro-3-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
CID 65367799
oxetan-3-yl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate
CID 102608571
2-methylpropyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65398119
2,4-dichloro-5-fluoro-N-methyl-N-(2-methylpropyl)-3-sulfamoylbenzamide
CID 65388717
3-methylbutyl 5-chlorosulfonyl-2-methoxybenzoate
CID 65396581

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate?
The IUPAC name of 3-methylbutyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate (CID 65373326) is 3-methylbutyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate.
What is the SMILES notation for 3-methylbutyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate?
The canonical SMILES for 3-methylbutyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate is CC(C)CCOC(=O)c1cc(F)c(Cl)c(S(=O)(=O)Cl)c1Cl.
What is the InChIKey of 3-methylbutyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate?
The InChIKey is YWOLSFPSNORIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3FO4S/c1-6(2)3-4-20-12(17)7-5-8(16)10(14)11(9(7)13)21(15,18)19/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-methylbutyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate?
3-methylbutyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate has a molecular weight of 377.65 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate is sourced from PubChem (CID 65373326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).